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MAYBRIDGE-ZINC05177709

 MMsINC code: MMs02175451
Type: Neutral
Formula: C13H17N2+
SMILES:   [NH+]1(CCCCC1)Cc1ccc(cc1)C#N
InChI:   InChI=1/C13H16N2/c14-10-12-4-6-13(7-5-12)11-15-8-2-1-3-9-15/h4-7H,1-3,8-9,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.293 g/mol  logS: -2.33702  SlogP: 1.39348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136285  Sterimol/B1: 2.36043  Sterimol/B2: 3.63605  Sterimol/B3: 4.13154
  Sterimol/B4: 4.59665  Sterimol/L: 14.1263 
 
 Surface and Volume Properties
  Accessible surface: 436.77  Positive charged surface: 309.057  Negative charged surface: 127.713  Volume: 223
  Hydrophobic surface: 338.991  Hydrophilic surface: 97.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02175452
MAYBRIDGE-ZINC05177709